N-[3-cyano-6-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-methoxybenzamide

C23H23N5O3S — CID 118735955

IUPACN-[3-cyano-6-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2sc3c(c2C#N)CCN(C(=O)c2cc(C(C)C)[nH]n2)C3)cc1
InChIInChI=1S/C23H23N5O3S/c1-13(2)18-10-19(27-26-18)23(30)28-9-8-16-17(11-24)22(32-20(16)12-28)25-21(29)14-4-6-15(31-3)7-5-14/h4-7,10,13H,8-9,12H2,1-3H3,(H,25,29)(H,26,27)
InChIKeyKTUODIAJCGIYJT-UHFFFAOYSA-N
MW449.54 g/mol
LogP3.93
Rot. Bonds5

About N-[3-cyano-6-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-methoxybenzamide

N-[3-cyano-6-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-methoxybenzamide (PubChem CID 118735955) has the molecular formula C23H23N5O3S and a molecular weight of 449.54 g/mol. Its IUPAC name is N-[3-cyano-6-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[3-cyano-6-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-methoxybenzamide
PubChem CID118735955
Molecular FormulaC23H23N5O3S
Molecular Weight449.54 g/mol
Exact Mass449.15
IUPAC NameN-[3-cyano-6-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2sc3c(c2C#N)CCN(C(=O)c2cc(C(C)C)[nH]n2)C3)cc1
InChIInChI=1S/C23H23N5O3S/c1-13(2)18-10-19(27-26-18)23(30)28-9-8-16-17(11-24)22(32-20(16)12-28)25-21(29)14-4-6-15(31-3)7-5-14/h4-7,10,13H,8-9,12H2,1-3H3,(H,25,29)(H,26,27)
InChIKeyKTUODIAJCGIYJT-UHFFFAOYSA-N
XLogP3.93
TPSA111.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.54
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[3-cyano-6-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-methoxybenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-6-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-methoxybenzamide?
The IUPAC name of N-[3-cyano-6-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-methoxybenzamide (CID 118735955) is N-[3-cyano-6-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-methoxybenzamide.
What is the SMILES notation for N-[3-cyano-6-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-methoxybenzamide?
The canonical SMILES for N-[3-cyano-6-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2sc3c(c2C#N)CCN(C(=O)c2cc(C(C)C)[nH]n2)C3)cc1.
What is the InChIKey of N-[3-cyano-6-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-methoxybenzamide?
The InChIKey is KTUODIAJCGIYJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3S/c1-13(2)18-10-19(27-26-18)23(30)28-9-8-16-17(11-24)22(32-20(16)12-28)25-21(29)14-4-6-15(31-3)7-5-14/h4-7,10,13H,8-9,12H2,1-3H3,(H,25,29)(H,26,27).
What are the key properties of N-[3-cyano-6-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-methoxybenzamide?
N-[3-cyano-6-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-methoxybenzamide has a molecular weight of 449.54 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-6-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-methoxybenzamide is sourced from PubChem (CID 118735955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).